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Today's Topics:

   1. Re: Space group type in Artemis (Bruce Ravel)
   2. Data export and coordination number (Abhinav Prabhakar)
   3. Re: Data export and coordination number (Bruce Ravel)


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Message: 1
Date: Mon, 13 Mar 2017 09:20:14 -0400
From: Bruce Ravel <bravel@bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Space group type in Artemis
Message-ID: <3853f1f7-61fd-6886-306f-040c540ecae1@bnl.gov>
Content-Type: text/plain; charset=windows-1252; format=flowed

On 03/11/2017 05:56 AM, Abhinav Prabhakar wrote:
> Hello,
>
> I have a question about the working of Artemis as a new user.
>
> Artemis does not recognize the space group B11b. When importing a cif
> file of a crystal with this symmetry, it sends a prompt message that the
> space group symbol cannot be recognized. As a result, I changed it to
> P11b and it works. But would this change any crystal information (for
> eg. Degen, Reff values) significantly?

I am not a crystallography expert in any sense.  When I wrote Artemis, I
meticulously followed what I found in the fourth edition of the
International Tables for Crystallography, Volume A.  Every symbol
defined in there is recognized by Artemis.  (Well, I guess I should say
that every symbol is /supposed to be/ recognized by Artemis.  If one is
missing,  that's a bug and should be reported.)

"B11b" is not a symbol that I found in my copy of ITC volume A.  As
Robert suggested, there may be a way to rotate group 9 so that "B11b" is
an interpretable symbol in the abstract.  But Artemis does not know how
to do that.  (Nor do I.)

"P11b" is a setting for space group #7.  If, as Robert suggests, your
CIF file is for space group #9, then the answer to your last question is
yes.  It is plainly obvious that using a different space group will
change the degeneracies and distances.


Of course, you did not bother to include a copy of the CIF file in
question to your original email, so it is not actually possible for
Robert or I or anyone else to actually help you effectively.

At the risk of sounding like an annoyingly broken record, everyone
should take the time to ask a good question or write an actionable bug
report:

   http://bruceravel.github.io/demeter/documents/SinglePage/help.html
   http://bruceravel.github.io/demeter/documents/SinglePage/bugs.html

B


--
  Bruce Ravel  ------------------------------------ bravel@bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
  Demeter:     http://bruceravel.github.io/demeter/


------------------------------

Message: 2
Date: Mon, 13 Mar 2017 21:48:31 +0800
From: Abhinav Prabhakar <abhi.prabhakar@gmail.com>
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] Data export and coordination number
Message-ID:
        <CA+nbL85FJReunY1Am1oeNTMtFskXMd8FmH_OgaO00mnmew2c-g@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Hello,

As a new user, I have some questions related to the use of Athena and
Artemis:

i) Is it possible to extract the normalized/background corrected data from
Athena (in E-,k- and R- space) and export it as numbers (to Excel perhaps)?

ii) Using Artemis, how can coordination numbers (N) be expressed as 'guess'
parameters (Artemis allows only numerical values for N)?

Thank you.

Regards,

Abhinav Prabhakar (Mr.)
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Message: 3
Date: Mon, 13 Mar 2017 10:19:09 -0400
From: Bruce Ravel <bravel@bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Data export and coordination number
Message-ID: <90692399-0469-e8b2-d260-79ac51a29904@bnl.gov>
Content-Type: text/plain; charset=windows-1252; format=flowed

On 03/13/2017 09:48 AM, Abhinav Prabhakar wrote:
> i) Is it possible to extract the normalized/background corrected data
> from Athena (in E-,k- and R- space) and export it as numbers (to Excel
> perhaps)?

This is explained in the manual.

> ii) Using Artemis, how can coordination numbers (N) be expressed as
> 'guess' parameters (Artemis allows only numerical values for N)?

This has been discussed many times on this mailing list.  You cn find
that by searching the archives.

B


--
  Bruce Ravel  ------------------------------------ bravel@bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
  Demeter:     http://bruceravel.github.io/demeter/


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End of Ifeffit Digest, Vol 169, Issue 9
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